propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate

C23H25NO5 — CID 91320214

IUPACpropyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C23H25NO5/c1-6-10-28-23(27)20-14(4)24-13(3)19(15(5)25)21(20)17-9-7-8-16-18(26)11-12(2)29-22(16)17/h7-9,11,19,21H,6,10H2,1-5H3/t19?,21-/m1/s1
InChIKeyXVSOQMFEOIXANZ-VGAJERRHSA-N
MW395.46 g/mol
LogP4.09
Rot. Bonds5

About propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate

propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 91320214) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
PubChem CID91320214
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namepropyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C23H25NO5/c1-6-10-28-23(27)20-14(4)24-13(3)19(15(5)25)21(20)17-9-7-8-16-18(26)11-12(2)29-22(16)17/h7-9,11,19,21H,6,10H2,1-5H3/t19?,21-/m1/s1
InChIKeyXVSOQMFEOIXANZ-VGAJERRHSA-N
XLogP4.09
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
CID 90722936
methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91407632
propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91248982
8-(6-acetyl-2-amino-7-methyl-4-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidin-5-yl)-2-methylchromen-4-one
CID 91145888
propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 90847959
ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 66992017
cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
CID 91573821
2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 68598108
3-O-methyl 5-O-[2-(N-methylanilino)ethyl] 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54251205
8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
CID 15982195

Frequently Asked Questions

What is the IUPAC name of propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate (CID 91320214) is propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate is CCCOC(=O)C1=C(C)N=C(C)C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XVSOQMFEOIXANZ-VGAJERRHSA-N. The full InChI is InChI=1S/C23H25NO5/c1-6-10-28-23(27)20-14(4)24-13(3)19(15(5)25)21(20)17-9-7-8-16-18(26)11-12(2)29-22(16)17/h7-9,11,19,21H,6,10H2,1-5H3/t19?,21-/m1/s1.
What are the key properties of propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91320214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).